REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3gpj_1_A DATA FIRST_RESID 4 DATA SEQUENCE MTDRYSISLT SFSPSGTKGQ IDYALTAVKQ GVTSLGIKAT NGVVIATEKK DATA SEQUENCE SSSPLAMSET LSKVSLLTPD IGAVYSGMGP DYRVLVDKSR KVAHTSYKRY DATA SEQUENCE GEYPPTKLLV SEVAKIMQEA TQSGGVRPFG VSLLIAGHDE FNGFLYQVDP DATA SEQUENCE SGSYFPWKAT AIGKGSVAAK TFLEKRWNDE LELEDAIHIA LLTLKESXVE DATA SEQUENCE GEFNGDIELA IIGDGPRFRK LTSQEINDRL EAL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 M HA 0.000 nan 4.480 nan 0.000 0.227 4 M C 0.000 176.314 176.300 0.023 0.000 1.140 4 M CA 0.000 55.313 55.300 0.021 0.000 0.988 4 M CB 0.000 32.610 32.600 0.016 0.000 1.302 5 T N 3.049 117.618 114.554 0.025 0.000 0.659 5 T HA -0.149 4.201 4.350 0.000 0.000 0.761 5 T C -0.764 173.962 174.700 0.044 0.000 0.991 5 T CA 1.258 63.373 62.100 0.026 0.000 4.013 5 T CB -1.016 67.859 68.868 0.013 0.000 2.266 5 T HN 0.688 nan 8.240 nan 0.000 0.391 6 D N 3.023 123.461 120.400 0.064 0.000 2.518 6 D HA -0.053 4.587 4.640 0.000 0.000 0.270 6 D C 1.357 177.711 176.300 0.090 0.000 1.338 6 D CA 0.219 54.291 54.000 0.120 0.000 0.983 6 D CB 0.419 41.279 40.800 0.101 0.000 1.126 6 D HN 0.492 nan 8.370 nan 0.000 0.543 7 R N 3.269 123.796 120.500 0.045 0.000 2.320 7 R HA -0.030 4.310 4.340 0.000 0.000 0.211 7 R C 0.074 176.279 176.300 -0.158 0.000 0.931 7 R CA -0.025 56.025 56.100 -0.082 0.000 1.071 7 R CB 0.128 30.333 30.300 -0.158 0.000 1.025 7 R HN 0.476 nan 8.270 nan 0.000 0.495 8 Y N 1.964 122.260 120.300 -0.006 0.000 2.736 8 Y HA 0.055 4.605 4.550 0.000 0.000 0.339 8 Y C 0.477 176.373 175.900 -0.007 0.000 1.301 8 Y CA -0.500 57.596 58.100 -0.007 0.000 1.676 8 Y CB 0.140 38.594 38.460 -0.011 0.000 1.725 8 Y HN -0.033 nan 8.280 nan 0.000 0.466 9 S N 0.856 116.596 115.700 0.068 0.000 2.525 9 S HA 0.816 5.286 4.470 0.000 0.000 0.278 9 S C 0.305 174.931 174.600 0.043 0.000 1.234 9 S CA -0.299 57.930 58.200 0.048 0.000 1.058 9 S CB 1.704 64.915 63.200 0.019 0.000 0.983 9 S HN 0.652 nan 8.310 nan 0.000 0.495 10 I N 0.120 120.526 120.570 -0.273 0.000 1.291 10 I HA -0.091 4.079 4.170 0.000 0.000 0.292 10 I C -0.781 174.968 176.117 -0.613 0.000 1.137 10 I CA -0.349 60.651 61.300 -0.500 0.000 2.992 10 I CB -0.811 36.740 38.000 -0.748 0.000 1.839 10 I HN 0.647 nan 8.210 nan 0.000 0.540 11 S N 1.003 116.723 115.700 0.032 0.000 2.533 11 S HA 0.639 5.109 4.470 0.000 0.000 0.271 11 S C -0.251 174.359 174.600 0.016 0.000 1.143 11 S CA -0.600 57.608 58.200 0.014 0.000 0.891 11 S CB 2.492 65.687 63.200 -0.008 0.000 1.105 11 S HN 0.360 nan 8.310 nan 0.000 0.468 12 L N 1.263 122.484 121.223 -0.002 0.000 2.693 12 L HA 0.216 4.556 4.340 0.000 0.000 0.235 12 L C 0.817 177.663 176.870 -0.041 0.000 1.127 12 L CA 0.371 55.208 54.840 -0.005 0.000 0.914 12 L CB 0.263 42.313 42.059 -0.016 0.000 1.193 12 L HN 0.589 nan 8.230 nan 0.000 0.502 13 T N -1.535 112.977 114.554 -0.071 0.000 2.061 13 T HA 0.393 4.743 4.350 0.000 0.000 0.190 13 T C 0.516 175.115 174.700 -0.170 0.000 0.781 13 T CA 0.503 62.527 62.100 -0.127 0.000 1.192 13 T CB 0.774 69.559 68.868 -0.139 0.000 2.891 13 T HN 0.370 nan 8.240 nan 0.000 0.450 14 S N 0.277 116.188 115.700 0.351 0.000 3.118 14 S HA -0.206 4.264 4.470 0.000 0.000 0.631 14 S C -0.783 173.939 174.600 0.204 0.000 2.944 14 S CA 0.247 58.577 58.200 0.217 0.000 3.398 14 S CB -1.570 61.782 63.200 0.253 0.000 0.312 14 S HN 0.558 nan 8.310 nan 0.000 1.625 15 F N 1.378 121.322 119.950 -0.009 0.000 2.588 15 F HA 0.628 5.155 4.527 0.000 0.000 0.314 15 F C 0.513 176.310 175.800 -0.006 0.000 1.134 15 F CA 0.081 58.075 58.000 -0.009 0.000 0.961 15 F CB 2.306 41.305 39.000 -0.002 0.000 1.239 15 F HN 0.970 nan 8.300 nan 0.000 0.448 16 S N 1.986 117.799 115.700 0.188 0.000 2.672 16 S HA 0.503 4.973 4.470 0.000 0.000 0.276 16 S C -2.183 172.484 174.600 0.112 0.000 1.207 16 S CA -1.292 56.975 58.200 0.113 0.000 1.002 16 S CB 1.726 64.971 63.200 0.075 0.000 0.998 16 S HN 0.375 nan 8.310 nan 0.000 0.542 17 P HA -0.113 nan 4.420 nan 0.000 0.218 17 P C 1.404 178.730 177.300 0.044 0.000 1.146 17 P CA 1.461 64.591 63.100 0.050 0.000 0.813 17 P CB -0.146 31.578 31.700 0.040 0.000 0.778 18 S N -2.756 112.978 115.700 0.056 0.000 2.489 18 S HA 0.194 4.664 4.470 0.000 0.000 0.228 18 S C 1.859 176.494 174.600 0.058 0.000 0.995 18 S CA 0.773 59.002 58.200 0.050 0.000 0.934 18 S CB -0.878 62.354 63.200 0.054 0.000 0.771 18 S HN 0.302 nan 8.310 nan 0.000 0.522 19 G N 1.706 110.561 108.800 0.091 0.000 2.420 19 G HA2 -0.384 3.576 3.960 0.000 0.000 0.221 19 G HA3 -0.384 3.576 3.960 0.000 0.000 0.221 19 G C 0.975 176.013 174.900 0.230 0.000 1.117 19 G CA 0.615 45.789 45.100 0.125 0.000 0.657 19 G HN 1.362 nan 8.290 nan 0.000 0.512 20 T N 0.728 115.246 114.554 -0.060 0.000 3.391 20 T HA -0.147 4.203 4.350 0.000 0.000 0.273 20 T C 1.563 176.228 174.700 -0.057 0.000 1.251 20 T CA 2.145 64.223 62.100 -0.037 0.000 1.794 20 T CB -0.944 67.918 68.868 -0.009 0.000 0.724 20 T HN 1.014 nan 8.240 nan 0.000 0.626 21 K N 0.206 120.632 120.400 0.043 0.000 3.074 21 K HA -0.373 3.947 4.320 0.000 0.000 0.194 21 K C 2.376 178.997 176.600 0.035 0.000 0.817 21 K CA 2.217 58.524 56.287 0.034 0.000 0.879 21 K CB -1.975 30.541 32.500 0.027 0.000 1.612 21 K HN 0.593 nan 8.250 nan 0.000 0.587 22 G N 1.003 109.605 108.800 -0.330 0.000 2.878 22 G HA2 -0.446 3.514 3.960 0.000 0.000 0.267 22 G HA3 -0.446 3.514 3.960 0.000 0.000 0.267 22 G C 1.232 175.531 174.900 -1.001 0.000 1.104 22 G CA 1.859 46.536 45.100 -0.705 0.000 0.746 22 G HN 0.409 nan 8.290 nan 0.000 0.696 23 Q N 0.182 119.644 119.800 -0.562 0.000 2.173 23 Q HA -0.096 4.245 4.340 0.000 0.000 0.208 23 Q C 2.829 178.718 176.000 -0.185 0.000 0.989 23 Q CA 1.414 57.033 55.803 -0.307 0.000 0.872 23 Q CB -0.352 28.301 28.738 -0.141 0.000 0.909 23 Q HN 0.731 nan 8.270 nan 0.000 0.420 24 I N 0.768 121.233 120.570 -0.175 0.000 2.315 24 I HA -0.241 3.929 4.170 0.000 0.000 0.248 24 I C 1.686 177.785 176.117 -0.029 0.000 1.117 24 I CA 0.945 62.207 61.300 -0.065 0.000 1.404 24 I CB -0.259 37.709 38.000 -0.053 0.000 1.071 24 I HN 0.066 nan 8.210 nan 0.000 0.419 25 D N 0.413 120.751 120.400 -0.104 0.000 2.084 25 D HA -0.185 4.455 4.640 0.000 0.000 0.194 25 D C 2.157 178.564 176.300 0.179 0.000 0.990 25 D CA 1.532 55.539 54.000 0.012 0.000 0.826 25 D CB -0.346 40.441 40.800 -0.022 0.000 0.971 25 D HN 0.260 nan 8.370 nan 0.000 0.453 26 Y N 1.243 121.559 120.300 0.027 0.000 2.224 26 Y HA -0.030 4.520 4.550 0.000 0.000 0.289 26 Y C 2.476 178.395 175.900 0.033 0.000 1.146 26 Y CA 0.206 58.321 58.100 0.025 0.000 1.182 26 Y CB -1.352 37.117 38.460 0.015 0.000 0.983 26 Y HN -0.090 nan 8.280 nan 0.000 0.524 27 A N 0.264 123.192 122.820 0.181 0.000 1.877 27 A HA -0.156 4.164 4.320 0.000 0.000 0.216 27 A C 2.404 180.065 177.584 0.129 0.000 1.186 27 A CA 1.541 53.657 52.037 0.133 0.000 0.620 27 A CB -1.173 17.888 19.000 0.103 0.000 0.822 27 A HN 0.438 nan 8.150 nan 0.000 0.443 28 L N -0.717 120.581 121.223 0.124 0.000 2.131 28 L HA -0.164 4.176 4.340 0.000 0.000 0.210 28 L C 2.765 179.698 176.870 0.104 0.000 1.092 28 L CA 1.693 56.602 54.840 0.115 0.000 0.759 28 L CB -0.586 41.539 42.059 0.111 0.000 0.903 28 L HN 0.361 nan 8.230 nan 0.000 0.435 29 T N -0.451 114.173 114.554 0.118 0.000 2.746 29 T HA -0.181 4.169 4.350 0.000 0.000 0.267 29 T C 1.982 176.724 174.700 0.070 0.000 1.039 29 T CA 1.278 63.431 62.100 0.089 0.000 1.142 29 T CB -0.206 68.717 68.868 0.093 0.000 0.866 29 T HN 0.468 nan 8.240 nan 0.000 0.444 30 A N 0.950 123.820 122.820 0.084 0.000 1.940 30 A HA -0.064 4.256 4.320 0.000 0.000 0.219 30 A C 2.543 180.169 177.584 0.070 0.000 1.176 30 A CA 1.411 53.492 52.037 0.073 0.000 0.631 30 A CB -0.912 18.141 19.000 0.090 0.000 0.814 30 A HN 0.386 nan 8.150 nan 0.000 0.446 31 V N 0.269 120.231 119.914 0.081 0.000 2.358 31 V HA -0.233 3.887 4.120 0.000 0.000 0.246 31 V C 2.491 178.605 176.094 0.034 0.000 1.047 31 V CA 2.021 64.362 62.300 0.069 0.000 1.035 31 V CB -0.663 31.212 31.823 0.087 0.000 0.658 31 V HN 0.423 nan 8.190 nan 0.000 0.452 32 K N 0.188 120.610 120.400 0.037 0.000 2.044 32 K HA -0.216 4.105 4.320 0.000 0.000 0.210 32 K C 2.264 178.866 176.600 0.003 0.000 1.049 32 K CA 1.571 57.868 56.287 0.018 0.000 0.927 32 K CB -0.460 32.055 32.500 0.025 0.000 0.713 32 K HN 0.510 nan 8.250 nan 0.000 0.443 33 Q N -0.098 119.708 119.800 0.010 0.000 2.226 33 Q HA -0.059 4.281 4.340 0.000 0.000 0.204 33 Q C 1.279 177.273 176.000 -0.011 0.000 0.975 33 Q CA 0.799 56.603 55.803 0.002 0.000 0.866 33 Q CB -0.832 27.913 28.738 0.010 0.000 0.915 33 Q HN 0.249 nan 8.270 nan 0.000 0.440 34 G N 0.867 109.658 108.800 -0.015 0.000 2.594 34 G HA2 0.275 4.235 3.960 0.000 0.000 0.243 34 G HA3 0.275 4.235 3.960 0.000 0.000 0.243 34 G C 0.009 174.855 174.900 -0.090 0.000 1.229 34 G CA -0.571 44.498 45.100 -0.051 0.000 0.843 34 G HN 0.039 nan 8.290 nan 0.000 0.578 35 V N 0.831 120.672 119.914 -0.122 0.000 2.928 35 V HA -0.004 4.116 4.120 0.000 0.000 0.307 35 V C 1.303 177.309 176.094 -0.147 0.000 1.105 35 V CA 0.238 62.464 62.300 -0.123 0.000 1.223 35 V CB 0.507 32.249 31.823 -0.135 0.000 0.930 35 V HN 0.835 nan 8.190 nan 0.000 0.499 36 T N 4.023 118.517 114.554 -0.101 0.000 2.860 36 T HA 0.463 4.813 4.350 0.000 0.000 0.299 36 T C 0.109 174.742 174.700 -0.111 0.000 1.045 36 T CA -0.032 62.012 62.100 -0.094 0.000 1.071 36 T CB 0.864 69.698 68.868 -0.056 0.000 0.985 36 T HN 1.083 nan 8.240 nan 0.000 0.537 37 S N 0.839 116.476 115.700 -0.105 0.000 2.537 37 S HA 0.714 5.184 4.470 0.000 0.000 0.271 37 S C -1.435 173.120 174.600 -0.075 0.000 1.148 37 S CA -1.163 56.980 58.200 -0.095 0.000 0.868 37 S CB 1.039 64.152 63.200 -0.145 0.000 1.115 37 S HN 0.708 nan 8.310 nan 0.000 0.461 38 L N -1.293 119.899 121.223 -0.052 0.000 2.397 38 L HA 1.117 5.458 4.340 0.000 0.000 0.251 38 L C -0.126 176.720 176.870 -0.041 0.000 1.064 38 L CA -0.717 54.085 54.840 -0.064 0.000 0.859 38 L CB 0.950 42.977 42.059 -0.053 0.000 1.468 38 L HN 1.172 nan 8.230 nan 0.000 0.411 39 G N 0.121 108.886 108.800 -0.058 0.000 2.719 39 G HA2 0.773 4.733 3.960 0.000 0.000 0.298 39 G HA3 0.773 4.733 3.960 0.000 0.000 0.298 39 G C -1.622 173.264 174.900 -0.022 0.000 1.411 39 G CA -0.555 44.535 45.100 -0.017 0.000 0.991 39 G HN 0.656 nan 8.290 nan 0.000 0.509 40 I N 0.829 121.411 120.570 0.020 0.000 2.534 40 I HA 0.400 4.570 4.170 0.000 0.000 0.288 40 I C -0.389 175.790 176.117 0.102 0.000 1.077 40 I CA -0.873 60.464 61.300 0.061 0.000 1.051 40 I CB 2.756 40.811 38.000 0.092 0.000 1.234 40 I HN 0.383 nan 8.210 nan 0.000 0.425 41 K N 5.368 125.870 120.400 0.170 0.000 2.263 41 K HA 0.784 5.104 4.320 0.000 0.000 0.272 41 K C -0.657 176.116 176.600 0.288 0.000 1.033 41 K CA -0.243 56.157 56.287 0.188 0.000 0.884 41 K CB 1.410 34.015 32.500 0.175 0.000 1.107 41 K HN 0.776 nan 8.250 nan 0.000 0.460 42 A N 2.132 124.997 122.820 0.075 0.000 2.269 42 A HA 0.265 4.585 4.320 0.000 0.000 0.327 42 A C 1.037 178.597 177.584 -0.039 0.000 1.112 42 A CA -0.304 51.735 52.037 0.003 0.000 0.865 42 A CB 0.676 19.624 19.000 -0.087 0.000 1.227 42 A HN 0.886 nan 8.150 nan 0.000 0.498 43 T N -1.474 113.053 114.554 -0.044 0.000 3.051 43 T HA -0.089 4.261 4.350 0.000 0.000 0.269 43 T C 0.522 175.218 174.700 -0.005 0.000 1.127 43 T CA 1.372 63.475 62.100 0.005 0.000 1.107 43 T CB -0.469 68.395 68.868 -0.007 0.000 0.898 43 T HN 0.815 nan 8.240 nan 0.000 0.517 44 N N 0.191 118.787 118.700 -0.174 0.000 2.547 44 N HA 0.407 5.147 4.740 0.000 0.000 0.285 44 N C 0.199 175.256 175.510 -0.755 0.000 1.600 44 N CA -0.018 52.897 53.050 -0.225 0.000 0.872 44 N CB 0.790 39.237 38.487 -0.067 0.000 1.412 44 N HN 0.568 nan 8.380 nan 0.000 0.489 45 G N -0.639 107.366 108.800 -1.324 0.000 2.320 45 G HA2 0.382 4.342 3.960 0.000 0.000 0.297 45 G HA3 0.382 4.342 3.960 0.000 0.000 0.297 45 G C -2.315 172.189 174.900 -0.660 0.000 1.344 45 G CA -0.415 43.908 45.100 -1.295 0.000 0.851 45 G HN 0.115 nan 8.290 nan 0.000 0.567 46 V N -0.875 118.855 119.914 -0.307 0.000 3.049 46 V HA 0.855 4.975 4.120 0.000 0.000 0.309 46 V C -0.686 175.383 176.094 -0.042 0.000 1.148 46 V CA -0.776 61.481 62.300 -0.071 0.000 0.990 46 V CB 1.766 33.637 31.823 0.080 0.000 1.039 46 V HN 1.522 nan 8.190 nan 0.000 0.430 47 V N 5.208 125.116 119.914 -0.009 0.000 2.789 47 V HA 0.797 4.917 4.120 0.000 0.000 0.311 47 V C -1.191 174.910 176.094 0.011 0.000 1.073 47 V CA -0.497 61.793 62.300 -0.017 0.000 0.921 47 V CB 1.894 33.704 31.823 -0.022 0.000 1.009 47 V HN 0.870 nan 8.190 nan 0.000 0.426 48 I N 3.952 124.526 120.570 0.008 0.000 2.686 48 I HA 1.050 5.220 4.170 0.000 0.000 0.295 48 I C -0.565 175.559 176.117 0.012 0.000 1.114 48 I CA -0.714 60.603 61.300 0.027 0.000 1.038 48 I CB 1.973 40.016 38.000 0.072 0.000 1.238 48 I HN 0.922 nan 8.210 nan 0.000 0.420 49 A N 3.112 125.937 122.820 0.008 0.000 2.612 49 A HA 0.901 5.221 4.320 0.000 0.000 0.293 49 A C -0.769 176.809 177.584 -0.011 0.000 1.075 49 A CA -0.357 51.680 52.037 -0.001 0.000 0.680 49 A CB 2.028 21.027 19.000 -0.002 0.000 1.279 49 A HN 0.923 nan 8.150 nan 0.000 0.411 50 T N -0.760 113.783 114.554 -0.019 0.000 2.645 50 T HA 0.572 4.923 4.350 0.000 0.000 0.300 50 T C -1.627 173.060 174.700 -0.022 0.000 1.210 50 T CA -0.225 61.849 62.100 -0.043 0.000 1.034 50 T CB 1.513 70.320 68.868 -0.102 0.000 1.537 50 T HN 0.856 nan 8.240 nan 0.000 0.492 51 E N 1.114 121.296 120.200 -0.030 0.000 2.171 51 E HA 0.384 4.734 4.350 0.000 0.000 0.271 51 E C -0.937 175.654 176.600 -0.016 0.000 0.916 51 E CA -0.612 55.787 56.400 -0.002 0.000 0.774 51 E CB 1.032 30.748 29.700 0.026 0.000 1.128 51 E HN 0.382 nan 8.360 nan 0.000 0.403 52 K N 3.948 124.346 120.400 -0.005 0.000 2.150 52 K HA 0.059 4.379 4.320 0.000 0.000 0.261 52 K C -0.255 176.350 176.600 0.009 0.000 1.127 52 K CA -0.223 56.066 56.287 0.004 0.000 0.989 52 K CB 0.284 32.788 32.500 0.007 0.000 1.475 52 K HN 0.171 nan 8.250 nan 0.000 0.391 53 K N 2.126 122.529 120.400 0.006 0.000 2.408 53 K HA 0.003 4.323 4.320 0.000 0.000 0.231 53 K C -0.176 176.434 176.600 0.016 0.000 1.261 53 K CA 0.056 56.349 56.287 0.009 0.000 1.193 53 K CB -0.459 32.040 32.500 -0.001 0.000 1.431 53 K HN 0.176 nan 8.250 nan 0.000 0.243 54 S N 1.623 117.334 115.700 0.017 0.000 2.885 54 S HA -0.073 4.397 4.470 0.000 0.000 0.334 54 S C 0.259 174.870 174.600 0.018 0.000 1.224 54 S CA 0.065 58.276 58.200 0.019 0.000 1.080 54 S CB -0.032 63.178 63.200 0.016 0.000 0.801 54 S HN 0.577 nan 8.310 nan 0.000 0.510 55 S N 3.899 119.611 115.700 0.021 0.000 2.768 55 S HA 0.337 4.807 4.470 0.000 0.000 0.246 55 S C -0.036 174.573 174.600 0.016 0.000 1.006 55 S CA -0.045 58.166 58.200 0.019 0.000 1.075 55 S CB -0.471 62.743 63.200 0.024 0.000 0.786 55 S HN 0.740 nan 8.310 nan 0.000 0.468 56 S N 1.137 116.846 115.700 0.015 0.000 2.858 56 S HA 0.120 4.590 4.470 0.000 0.000 0.286 56 S C -2.659 171.949 174.600 0.012 0.000 0.807 56 S CA -0.775 57.432 58.200 0.012 0.000 0.800 56 S CB 0.626 63.834 63.200 0.013 0.000 1.005 56 S HN 0.043 nan 8.310 nan 0.000 0.520 57 P HA 0.076 nan 4.420 nan 0.000 0.226 57 P C 1.376 178.682 177.300 0.009 0.000 1.153 57 P CA 0.556 63.662 63.100 0.010 0.000 0.777 57 P CB 0.055 31.760 31.700 0.008 0.000 0.794 58 L N -0.927 120.302 121.223 0.010 0.000 2.270 58 L HA 0.124 4.464 4.340 0.000 0.000 0.210 58 L C 1.498 178.375 176.870 0.011 0.000 1.104 58 L CA 0.021 54.867 54.840 0.010 0.000 0.804 58 L CB -0.646 41.418 42.059 0.009 0.000 0.937 58 L HN -0.106 nan 8.230 nan 0.000 0.450 59 A N 0.817 123.645 122.820 0.013 0.000 2.425 59 A HA 0.415 4.735 4.320 0.000 0.000 0.249 59 A C 0.092 177.686 177.584 0.016 0.000 1.084 59 A CA -0.182 51.864 52.037 0.016 0.000 0.781 59 A CB 0.165 19.176 19.000 0.019 0.000 1.019 59 A HN 0.190 nan 8.150 nan 0.000 0.490 60 M N 3.563 123.174 119.600 0.017 0.000 2.080 60 M HA 0.130 4.611 4.480 0.000 0.000 0.350 60 M C 1.267 177.580 176.300 0.021 0.000 1.143 60 M CA -0.150 55.160 55.300 0.017 0.000 1.064 60 M CB 0.985 33.594 32.600 0.015 0.000 1.429 60 M HN 0.929 nan 8.290 nan 0.000 0.418 61 S N 1.248 116.961 115.700 0.021 0.000 2.462 61 S HA -0.194 4.276 4.470 0.000 0.000 0.243 61 S C 1.103 175.721 174.600 0.029 0.000 1.003 61 S CA 1.514 59.729 58.200 0.026 0.000 0.970 61 S CB -0.338 62.874 63.200 0.020 0.000 0.762 61 S HN 0.725 nan 8.310 nan 0.000 0.510 62 E N 2.098 122.313 120.200 0.025 0.000 2.072 62 E HA -0.041 4.309 4.350 0.000 0.000 0.190 62 E C 1.955 178.576 176.600 0.035 0.000 0.982 62 E CA 1.298 57.715 56.400 0.028 0.000 0.803 62 E CB -1.144 28.569 29.700 0.021 0.000 0.755 62 E HN 0.815 nan 8.360 nan 0.000 0.453 63 T N -0.525 114.047 114.554 0.031 0.000 3.745 63 T HA 0.161 4.511 4.350 0.000 0.000 0.253 63 T C 0.226 174.951 174.700 0.041 0.000 1.088 63 T CA 0.110 62.230 62.100 0.032 0.000 0.969 63 T CB -0.697 68.187 68.868 0.026 0.000 1.075 63 T HN 0.036 nan 8.240 nan 0.000 0.608 64 L N -0.049 121.205 121.223 0.052 0.000 2.751 64 L HA 0.393 4.733 4.340 0.000 0.000 0.261 64 L C -1.237 175.686 176.870 0.088 0.000 0.927 64 L CA -0.376 54.506 54.840 0.069 0.000 0.968 64 L CB 2.095 44.195 42.059 0.068 0.000 1.432 64 L HN 0.065 nan 8.230 nan 0.000 0.439 65 S N 2.590 118.358 115.700 0.113 0.000 2.449 65 S HA 0.400 4.870 4.470 0.000 0.000 0.310 65 S C 0.489 175.218 174.600 0.214 0.000 1.096 65 S CA -0.697 57.588 58.200 0.143 0.000 1.095 65 S CB 1.937 65.221 63.200 0.139 0.000 1.007 65 S HN 0.596 nan 8.310 nan 0.000 0.474 66 K N 1.332 121.850 120.400 0.197 0.000 2.314 66 K HA 0.147 4.468 4.320 0.000 0.000 0.198 66 K C -0.077 176.665 176.600 0.237 0.000 1.045 66 K CA 0.539 56.963 56.287 0.229 0.000 0.988 66 K CB 0.299 32.885 32.500 0.144 0.000 0.783 66 K HN 0.341 nan 8.250 nan 0.000 0.484 67 V N 1.705 121.760 119.914 0.234 0.000 2.394 67 V HA 0.227 4.347 4.120 0.000 0.000 0.282 67 V C -0.365 175.919 176.094 0.317 0.000 1.031 67 V CA -0.604 61.862 62.300 0.277 0.000 0.881 67 V CB 1.532 33.483 31.823 0.214 0.000 0.982 67 V HN 0.019 nan 8.190 nan 0.000 0.451 68 S N 4.527 120.420 115.700 0.322 0.000 2.548 68 S HA 0.653 5.123 4.470 0.000 0.000 0.286 68 S C -0.687 173.861 174.600 -0.086 0.000 1.098 68 S CA -0.602 57.681 58.200 0.137 0.000 0.930 68 S CB 2.082 65.318 63.200 0.061 0.000 1.070 68 S HN 0.725 nan 8.310 nan 0.000 0.480 69 L N 3.627 124.608 121.223 -0.404 0.000 2.281 69 L HA 0.433 4.773 4.340 0.000 0.000 0.285 69 L C 0.060 176.686 176.870 -0.406 0.000 1.074 69 L CA -0.410 53.923 54.840 -0.845 0.000 0.817 69 L CB 0.150 41.595 42.059 -1.024 0.000 1.168 69 L HN 0.763 nan 8.230 nan 0.000 0.434 70 L N 3.445 124.474 121.223 -0.324 0.000 2.200 70 L HA 0.166 4.506 4.340 0.000 0.000 0.200 70 L C 1.011 177.766 176.870 -0.191 0.000 1.072 70 L CA 0.846 55.571 54.840 -0.191 0.000 0.787 70 L CB -0.132 41.849 42.059 -0.130 0.000 0.957 70 L HN 0.791 nan 8.230 nan 0.000 0.459 71 T N -4.830 109.563 114.554 -0.268 0.000 2.838 71 T HA 0.353 4.704 4.350 0.000 0.000 0.292 71 T C -2.397 172.045 174.700 -0.430 0.000 1.113 71 T CA -1.602 60.252 62.100 -0.410 0.000 1.008 71 T CB 1.687 70.309 68.868 -0.411 0.000 1.259 71 T HN -0.224 nan 8.240 nan 0.000 0.520 72 P HA 0.182 nan 4.420 nan 0.000 0.239 72 P C -0.141 177.109 177.300 -0.082 0.000 1.184 72 P CA 0.693 63.630 63.100 -0.273 0.000 0.760 72 P CB 0.067 31.614 31.700 -0.254 0.000 0.884 73 D N -0.695 119.653 120.400 -0.087 0.000 2.556 73 D HA 0.293 4.933 4.640 0.000 0.000 0.237 73 D C 0.359 176.732 176.300 0.122 0.000 1.296 73 D CA 0.040 54.086 54.000 0.076 0.000 0.807 73 D CB 1.177 42.027 40.800 0.084 0.000 1.084 73 D HN 0.247 nan 8.370 nan 0.000 0.510 74 I N 0.570 121.171 120.570 0.052 0.000 2.607 74 I HA 0.487 4.657 4.170 0.000 0.000 0.290 74 I C 0.001 176.152 176.117 0.057 0.000 1.129 74 I CA -0.796 60.553 61.300 0.082 0.000 1.042 74 I CB 2.552 40.548 38.000 -0.007 0.000 1.242 74 I HN -0.179 nan 8.210 nan 0.000 0.421 75 G N 3.732 112.678 108.800 0.243 0.000 2.569 75 G HA2 0.893 4.853 3.960 0.000 0.000 0.300 75 G HA3 0.893 4.853 3.960 0.000 0.000 0.300 75 G C -1.654 173.389 174.900 0.237 0.000 1.269 75 G CA -0.634 44.647 45.100 0.301 0.000 0.959 75 G HN 0.762 nan 8.290 nan 0.000 0.478 76 A N -0.690 122.274 122.820 0.241 0.000 2.498 76 A HA 0.880 5.200 4.320 0.000 0.000 0.298 76 A C -1.387 176.410 177.584 0.356 0.000 1.075 76 A CA -0.774 51.419 52.037 0.260 0.000 0.714 76 A CB 2.167 21.290 19.000 0.205 0.000 1.299 76 A HN 1.813 nan 8.150 nan 0.000 0.407 77 V N 1.462 121.564 119.914 0.312 0.000 3.087 77 V HA 0.797 4.917 4.120 0.000 0.000 0.306 77 V C -1.589 174.598 176.094 0.154 0.000 1.187 77 V CA -0.472 61.952 62.300 0.206 0.000 0.999 77 V CB 2.266 34.157 31.823 0.114 0.000 1.049 77 V HN 1.568 nan 8.190 nan 0.000 0.431 78 Y N 1.956 122.061 120.300 -0.325 0.000 2.944 78 Y HA 0.928 5.478 4.550 0.000 0.000 0.312 78 Y C -0.639 175.156 175.900 -0.175 0.000 1.417 78 Y CA -1.634 56.313 58.100 -0.255 0.000 1.105 78 Y CB 1.585 39.776 38.460 -0.449 0.000 1.364 78 Y HN 0.489 nan 8.280 nan 0.000 0.540 79 S N -0.084 115.391 115.700 -0.374 0.000 2.605 79 S HA 0.645 5.115 4.470 0.000 0.000 0.279 79 S C -0.379 174.195 174.600 -0.044 0.000 1.166 79 S CA -0.198 57.767 58.200 -0.390 0.000 0.975 79 S CB 0.868 63.958 63.200 -0.184 0.000 1.111 79 S HN 1.707 nan 8.310 nan 0.000 0.465 80 G N 2.810 111.602 108.800 -0.013 0.000 2.233 80 G HA2 0.071 4.031 3.960 0.000 0.000 0.162 80 G HA3 0.071 4.031 3.960 0.000 0.000 0.162 80 G C -1.433 173.627 174.900 0.267 0.000 1.327 80 G CA -0.880 44.317 45.100 0.161 0.000 1.187 80 G HN 0.595 nan 8.290 nan 0.000 0.479 81 M N 2.712 122.477 119.600 0.275 0.000 2.201 81 M HA 0.388 4.869 4.480 0.000 0.000 0.345 81 M C 1.741 178.180 176.300 0.231 0.000 1.352 81 M CA 0.415 55.851 55.300 0.225 0.000 1.218 81 M CB 0.889 33.578 32.600 0.148 0.000 1.512 81 M HN 0.875 nan 8.290 nan 0.000 0.447 82 G N 3.987 112.957 108.800 0.282 0.000 2.649 82 G HA2 -0.230 3.730 3.960 0.000 0.000 0.220 82 G HA3 -0.230 3.730 3.960 0.000 0.000 0.220 82 G C -1.014 173.895 174.900 0.015 0.000 1.189 82 G CA 1.101 46.261 45.100 0.100 0.000 0.777 82 G HN 0.500 nan 8.290 nan 0.000 0.602 83 P HA -0.051 nan 4.420 nan 0.000 0.216 83 P C 1.172 178.509 177.300 0.062 0.000 1.153 83 P CA 1.602 64.731 63.100 0.048 0.000 0.858 83 P CB -0.062 31.664 31.700 0.043 0.000 0.789 84 D N -2.143 118.320 120.400 0.104 0.000 2.123 84 D HA -0.201 4.439 4.640 0.000 0.000 0.196 84 D C 1.823 178.238 176.300 0.191 0.000 0.992 84 D CA 1.086 55.210 54.000 0.207 0.000 0.833 84 D CB -1.071 39.900 40.800 0.285 0.000 0.954 84 D HN 0.214 nan 8.370 nan 0.000 0.455 85 Y N 1.548 121.775 120.300 -0.120 0.000 2.128 85 Y HA -0.217 4.333 4.550 0.000 0.000 0.284 85 Y C 2.426 178.205 175.900 -0.201 0.000 1.154 85 Y CA 1.844 59.774 58.100 -0.283 0.000 1.149 85 Y CB -0.197 37.759 38.460 -0.841 0.000 0.976 85 Y HN -0.196 nan 8.280 nan 0.000 0.505 86 R N 0.183 120.609 120.500 -0.124 0.000 2.115 86 R HA -0.215 4.125 4.340 0.000 0.000 0.239 86 R C 2.348 178.542 176.300 -0.178 0.000 1.133 86 R CA 3.036 59.033 56.100 -0.172 0.000 0.935 86 R CB -0.896 29.380 30.300 -0.041 0.000 0.853 86 R HN 0.459 nan 8.270 nan 0.000 0.433 87 V N -0.989 118.886 119.914 -0.065 0.000 2.490 87 V HA -0.158 3.962 4.120 0.000 0.000 0.250 87 V C 2.169 178.217 176.094 -0.077 0.000 1.061 87 V CA 1.661 63.943 62.300 -0.031 0.000 1.064 87 V CB -0.642 31.216 31.823 0.059 0.000 0.670 87 V HN 0.312 nan 8.190 nan 0.000 0.461 88 L N -0.263 120.879 121.223 -0.134 0.000 2.131 88 L HA -0.104 4.236 4.340 0.000 0.000 0.210 88 L C 2.650 179.339 176.870 -0.302 0.000 1.092 88 L CA 1.487 56.169 54.840 -0.264 0.000 0.759 88 L CB -0.353 41.492 42.059 -0.357 0.000 0.903 88 L HN 0.284 nan 8.230 nan 0.000 0.435 89 V N -0.513 119.157 119.914 -0.408 0.000 2.270 89 V HA -0.294 3.826 4.120 0.000 0.000 0.245 89 V C 2.124 178.084 176.094 -0.223 0.000 1.043 89 V CA 1.906 63.972 62.300 -0.390 0.000 1.014 89 V CB -0.546 30.965 31.823 -0.521 0.000 0.645 89 V HN 0.438 nan 8.190 nan 0.000 0.447 90 D N 0.256 120.549 120.400 -0.179 0.000 2.106 90 D HA -0.203 4.437 4.640 0.000 0.000 0.191 90 D C 2.226 178.472 176.300 -0.090 0.000 0.997 90 D CA 1.545 55.477 54.000 -0.113 0.000 0.834 90 D CB -0.238 40.511 40.800 -0.085 0.000 0.956 90 D HN 0.435 nan 8.370 nan 0.000 0.448 91 K N 0.517 120.862 120.400 -0.091 0.000 2.032 91 K HA -0.074 4.246 4.320 0.000 0.000 0.209 91 K C 2.355 178.909 176.600 -0.077 0.000 1.048 91 K CA 1.170 57.415 56.287 -0.071 0.000 0.927 91 K CB -0.083 32.373 32.500 -0.073 0.000 0.712 91 K HN -0.047 nan 8.250 nan 0.000 0.441 92 S N 0.617 116.247 115.700 -0.116 0.000 2.423 92 S HA -0.082 4.388 4.470 0.000 0.000 0.231 92 S C 1.795 176.362 174.600 -0.056 0.000 1.014 92 S CA 1.046 59.182 58.200 -0.107 0.000 0.965 92 S CB -0.080 63.030 63.200 -0.150 0.000 0.785 92 S HN 0.267 nan 8.310 nan 0.000 0.495 93 R N 1.058 121.529 120.500 -0.048 0.000 2.073 93 R HA 0.067 4.407 4.340 0.000 0.000 0.229 93 R C 2.430 178.801 176.300 0.117 0.000 1.120 93 R CA 1.060 57.173 56.100 0.022 0.000 0.967 93 R CB -0.134 30.153 30.300 -0.022 0.000 0.862 93 R HN 0.270 nan 8.270 nan 0.000 0.436 94 K N 0.640 121.064 120.400 0.039 0.000 1.984 94 K HA -0.102 4.219 4.320 0.000 0.000 0.209 94 K C 1.982 178.643 176.600 0.101 0.000 1.046 94 K CA 1.253 57.570 56.287 0.050 0.000 0.934 94 K CB -0.335 32.161 32.500 -0.007 0.000 0.717 94 K HN 0.013 nan 8.250 nan 0.000 0.438 95 V N 1.353 121.295 119.914 0.047 0.000 2.439 95 V HA -0.300 3.820 4.120 0.000 0.000 0.253 95 V C 2.100 178.238 176.094 0.073 0.000 1.074 95 V CA 2.274 64.598 62.300 0.041 0.000 1.076 95 V CB -0.555 31.264 31.823 -0.006 0.000 0.664 95 V HN 0.508 nan 8.190 nan 0.000 0.461 96 A N -1.552 121.323 122.820 0.091 0.000 1.930 96 A HA -0.211 4.109 4.320 0.000 0.000 0.217 96 A C 1.870 179.502 177.584 0.079 0.000 1.175 96 A CA 2.064 54.149 52.037 0.080 0.000 0.627 96 A CB -0.702 18.348 19.000 0.083 0.000 0.815 96 A HN 0.766 nan 8.150 nan 0.000 0.443 97 H N -0.387 118.727 119.070 0.072 0.000 2.287 97 H HA -0.042 4.515 4.556 0.000 0.000 0.309 97 H C 2.721 178.067 175.328 0.029 0.000 1.059 97 H CA 2.359 58.434 56.048 0.044 0.000 1.357 97 H CB -0.684 29.093 29.762 0.025 0.000 1.409 97 H HN 0.581 nan 8.280 nan 0.000 0.515 98 T N -1.776 112.873 114.554 0.159 0.000 2.737 98 T HA -0.153 4.197 4.350 0.000 0.000 0.269 98 T C 1.750 176.478 174.700 0.047 0.000 1.040 98 T CA 1.791 63.935 62.100 0.073 0.000 1.142 98 T CB -0.479 68.418 68.868 0.048 0.000 0.861 98 T HN 0.136 nan 8.240 nan 0.000 0.456 99 S N -0.651 115.097 115.700 0.080 0.000 2.575 99 S HA 0.432 4.902 4.470 0.000 0.000 0.237 99 S C 0.009 174.723 174.600 0.190 0.000 0.975 99 S CA -0.671 57.582 58.200 0.090 0.000 0.960 99 S CB 0.014 63.267 63.200 0.089 0.000 0.822 99 S HN 0.674 nan 8.310 nan 0.000 0.472 100 Y N 0.517 120.824 120.300 0.013 0.000 3.307 100 Y HA 0.272 4.822 4.550 0.000 0.000 0.183 100 Y C 1.580 177.495 175.900 0.025 0.000 0.998 100 Y CA 0.072 58.223 58.100 0.086 0.000 1.715 100 Y CB -0.110 38.397 38.460 0.078 0.000 1.432 100 Y HN -0.045 nan 8.280 nan 0.000 0.339 101 K N 1.079 121.547 120.400 0.113 0.000 2.147 101 K HA -0.101 4.219 4.320 0.000 0.000 0.205 101 K C 0.924 177.450 176.600 -0.124 0.000 1.049 101 K CA 1.351 57.571 56.287 -0.112 0.000 0.936 101 K CB -0.085 32.140 32.500 -0.458 0.000 0.722 101 K HN 0.236 nan 8.250 nan 0.000 0.446 102 R N 0.464 120.914 120.500 -0.083 0.000 2.535 102 R HA -0.031 4.309 4.340 0.000 0.000 0.233 102 R C 0.350 176.550 176.300 -0.167 0.000 1.202 102 R CA -0.071 55.976 56.100 -0.087 0.000 1.205 102 R CB -0.293 29.985 30.300 -0.036 0.000 1.153 102 R HN 0.282 nan 8.270 nan 0.000 0.512 103 Y N 0.622 120.745 120.300 -0.296 0.000 2.551 103 Y HA -0.287 4.263 4.550 0.000 0.000 0.253 103 Y C 1.955 177.751 175.900 -0.173 0.000 1.206 103 Y CA 1.306 59.242 58.100 -0.273 0.000 1.646 103 Y CB -0.884 37.307 38.460 -0.447 0.000 0.964 103 Y HN 0.466 nan 8.280 nan 0.000 0.652 104 G N 0.140 108.911 108.800 -0.049 0.000 2.179 104 G HA2 -0.303 3.657 3.960 0.000 0.000 0.257 104 G HA3 -0.303 3.657 3.960 0.000 0.000 0.257 104 G C -0.079 174.783 174.900 -0.065 0.000 1.010 104 G CA 0.534 45.595 45.100 -0.065 0.000 0.736 104 G HN 0.604 nan 8.290 nan 0.000 0.513 105 E N -1.189 118.995 120.200 -0.026 0.000 2.390 105 E HA 0.587 4.937 4.350 0.000 0.000 0.277 105 E C -0.937 175.695 176.600 0.054 0.000 0.939 105 E CA -1.432 54.970 56.400 0.004 0.000 0.769 105 E CB 1.118 30.887 29.700 0.116 0.000 1.251 105 E HN 0.097 nan 8.360 nan 0.000 0.450 106 Y N 1.534 121.894 120.300 0.100 0.000 2.480 106 Y HA 0.165 4.715 4.550 0.000 0.000 0.338 106 Y C -1.645 174.204 175.900 -0.085 0.000 1.220 106 Y CA -1.357 56.751 58.100 0.014 0.000 1.430 106 Y CB 0.241 38.673 38.460 -0.048 0.000 1.311 106 Y HN 0.351 nan 8.280 nan 0.000 0.575 107 P HA 0.050 nan 4.420 nan 0.000 0.269 107 P C -2.653 174.386 177.300 -0.435 0.000 1.215 107 P CA -1.241 61.312 63.100 -0.912 0.000 0.780 107 P CB 0.477 31.707 31.700 -0.783 0.000 0.898 108 P HA 0.063 nan 4.420 nan 0.000 0.278 108 P C 0.873 178.046 177.300 -0.211 0.000 1.238 108 P CA -0.070 62.900 63.100 -0.217 0.000 0.794 108 P CB 0.431 32.032 31.700 -0.166 0.000 0.955 109 T N 2.600 117.080 114.554 -0.123 0.000 2.564 109 T HA -0.281 4.069 4.350 0.000 0.000 0.264 109 T C 1.679 176.201 174.700 -0.296 0.000 1.100 109 T CA 2.646 64.676 62.100 -0.116 0.000 1.171 109 T CB -0.867 68.035 68.868 0.056 0.000 0.863 109 T HN 0.621 nan 8.240 nan 0.000 0.430 110 K N 1.704 121.909 120.400 -0.326 0.000 2.089 110 K HA -0.138 4.182 4.320 0.000 0.000 0.210 110 K C 2.333 178.662 176.600 -0.451 0.000 1.048 110 K CA 1.713 57.668 56.287 -0.554 0.000 0.926 110 K CB -0.781 31.584 32.500 -0.224 0.000 0.714 110 K HN 0.332 nan 8.250 nan 0.000 0.448 111 L N 0.467 121.503 121.223 -0.312 0.000 2.044 111 L HA -0.104 4.236 4.340 0.000 0.000 0.205 111 L C 2.648 179.341 176.870 -0.295 0.000 1.075 111 L CA 0.401 55.078 54.840 -0.270 0.000 0.747 111 L CB -0.545 41.369 42.059 -0.243 0.000 0.903 111 L HN 0.162 nan 8.230 nan 0.000 0.435 112 L N -0.183 120.858 121.223 -0.304 0.000 2.042 112 L HA -0.158 4.182 4.340 0.000 0.000 0.210 112 L C 2.365 179.062 176.870 -0.289 0.000 1.076 112 L CA 1.663 56.353 54.840 -0.250 0.000 0.749 112 L CB -0.495 41.440 42.059 -0.207 0.000 0.893 112 L HN -0.082 nan 8.230 nan 0.000 0.432 113 V N -1.030 118.648 119.914 -0.393 0.000 2.261 113 V HA -0.298 3.822 4.120 0.000 0.000 0.246 113 V C 2.759 178.465 176.094 -0.646 0.000 1.047 113 V CA 1.905 63.900 62.300 -0.508 0.000 1.015 113 V CB -0.835 30.558 31.823 -0.716 0.000 0.642 113 V HN 0.642 nan 8.190 nan 0.000 0.446 114 S N -0.969 114.307 115.700 -0.707 0.000 2.387 114 S HA -0.256 4.214 4.470 0.000 0.000 0.230 114 S C 2.024 176.431 174.600 -0.323 0.000 1.035 114 S CA 1.781 59.620 58.200 -0.601 0.000 1.014 114 S CB -0.285 62.723 63.200 -0.319 0.000 0.836 114 S HN 0.619 nan 8.310 nan 0.000 0.466 115 E N 0.595 120.643 120.200 -0.253 0.000 2.031 115 E HA -0.078 4.272 4.350 0.000 0.000 0.193 115 E C 2.326 178.828 176.600 -0.164 0.000 0.994 115 E CA 1.355 57.661 56.400 -0.157 0.000 0.800 115 E CB -0.838 28.790 29.700 -0.122 0.000 0.752 115 E HN 0.480 nan 8.360 nan 0.000 0.447 116 V N 1.906 121.695 119.914 -0.209 0.000 2.332 116 V HA -0.278 3.842 4.120 0.000 0.000 0.248 116 V C 2.518 178.493 176.094 -0.200 0.000 1.055 116 V CA 1.868 64.043 62.300 -0.208 0.000 1.038 116 V CB -1.156 30.537 31.823 -0.217 0.000 0.651 116 V HN 0.230 nan 8.190 nan 0.000 0.450 117 A N 0.044 122.733 122.820 -0.219 0.000 1.873 117 A HA -0.330 3.990 4.320 0.000 0.000 0.218 117 A C 2.384 179.935 177.584 -0.055 0.000 1.193 117 A CA 2.509 54.471 52.037 -0.126 0.000 0.629 117 A CB -0.630 18.291 19.000 -0.131 0.000 0.826 117 A HN 0.527 nan 8.150 nan 0.000 0.447 118 K N -0.390 119.974 120.400 -0.059 0.000 2.074 118 K HA -0.163 4.157 4.320 0.000 0.000 0.209 118 K C 1.916 178.510 176.600 -0.009 0.000 1.048 118 K CA 1.768 58.045 56.287 -0.015 0.000 0.926 118 K CB -0.365 32.124 32.500 -0.019 0.000 0.713 118 K HN 0.557 nan 8.250 nan 0.000 0.444 119 I N 0.755 121.297 120.570 -0.047 0.000 2.127 119 I HA -0.365 3.805 4.170 0.000 0.000 0.241 119 I C 2.549 178.685 176.117 0.032 0.000 1.075 119 I CA 1.618 62.901 61.300 -0.028 0.000 1.334 119 I CB -0.243 37.688 38.000 -0.115 0.000 1.040 119 I HN 0.289 nan 8.210 nan 0.000 0.405 120 M N -0.376 119.190 119.600 -0.058 0.000 2.086 120 M HA -0.243 4.237 4.480 0.000 0.000 0.261 120 M C 2.407 178.786 176.300 0.132 0.000 1.067 120 M CA 1.618 56.955 55.300 0.062 0.000 1.116 120 M CB -0.601 31.972 32.600 -0.045 0.000 1.348 120 M HN 0.237 nan 8.290 nan 0.000 0.407 121 Q N 1.304 121.145 119.800 0.069 0.000 2.133 121 Q HA -0.246 4.094 4.340 0.000 0.000 0.208 121 Q C 1.508 177.549 176.000 0.068 0.000 0.991 121 Q CA 2.022 57.864 55.803 0.066 0.000 0.867 121 Q CB -0.246 28.525 28.738 0.055 0.000 0.911 121 Q HN 0.618 nan 8.270 nan 0.000 0.417 122 E N -0.454 119.791 120.200 0.075 0.000 2.150 122 E HA -0.079 4.271 4.350 0.000 0.000 0.193 122 E C 1.571 178.215 176.600 0.074 0.000 0.985 122 E CA 0.824 57.264 56.400 0.068 0.000 0.814 122 E CB -0.110 29.628 29.700 0.064 0.000 0.752 122 E HN 0.426 nan 8.360 nan 0.000 0.466 123 A N 0.388 123.286 122.820 0.129 0.000 2.239 123 A HA -0.035 4.285 4.320 0.000 0.000 0.209 123 A C 1.834 179.438 177.584 0.033 0.000 1.171 123 A CA 0.869 52.957 52.037 0.085 0.000 0.768 123 A CB -0.133 18.959 19.000 0.154 0.000 0.790 123 A HN 0.071 nan 8.150 nan 0.000 0.478 124 T N -1.807 112.770 114.554 0.038 0.000 3.023 124 T HA 0.152 4.502 4.350 0.000 0.000 0.253 124 T C 1.513 176.193 174.700 -0.034 0.000 1.038 124 T CA 0.853 62.951 62.100 -0.004 0.000 0.962 124 T CB 0.193 69.067 68.868 0.011 0.000 1.018 124 T HN 0.649 nan 8.240 nan 0.000 0.521 125 Q N -0.381 119.413 119.800 -0.011 0.000 2.237 125 Q HA 0.287 4.628 4.340 0.000 0.000 0.254 125 Q C 0.190 176.190 176.000 0.000 0.000 0.771 125 Q CA -0.026 55.769 55.803 -0.014 0.000 0.958 125 Q CB 0.795 29.535 28.738 0.002 0.000 1.202 125 Q HN 0.212 nan 8.270 nan 0.000 0.492 126 S N 0.628 116.333 115.700 0.009 0.000 2.572 126 S HA 0.269 4.739 4.470 0.000 0.000 0.267 126 S C 0.455 175.062 174.600 0.012 0.000 1.361 126 S CA 0.196 58.405 58.200 0.014 0.000 1.009 126 S CB 0.647 63.857 63.200 0.016 0.000 0.888 126 S HN 0.438 nan 8.310 nan 0.000 0.553 127 G N -0.346 108.469 108.800 0.024 0.000 2.527 127 G HA2 0.439 4.399 3.960 0.000 0.000 0.248 127 G HA3 0.439 4.399 3.960 0.000 0.000 0.248 127 G C 0.992 175.917 174.900 0.042 0.000 1.231 127 G CA -0.215 44.909 45.100 0.041 0.000 0.838 127 G HN 1.466 nan 8.290 nan 0.000 0.570 128 G N -1.327 107.519 108.800 0.076 0.000 2.361 128 G HA2 0.089 4.049 3.960 0.000 0.000 0.294 128 G HA3 0.089 4.049 3.960 0.000 0.000 0.294 128 G C 0.316 175.166 174.900 -0.083 0.000 1.004 128 G CA 1.220 46.338 45.100 0.031 0.000 0.870 128 G HN 1.990 nan 8.290 nan 0.000 0.510 129 V N -4.161 115.709 119.914 -0.074 0.000 3.160 129 V HA 0.988 5.108 4.120 0.000 0.000 0.310 129 V C -0.117 175.911 176.094 -0.111 0.000 1.181 129 V CA -0.992 61.239 62.300 -0.114 0.000 1.047 129 V CB 1.883 33.640 31.823 -0.109 0.000 1.068 129 V HN 0.904 nan 8.190 nan 0.000 0.441 130 R N 0.603 121.016 120.500 -0.145 0.000 2.832 130 R HA 0.824 5.164 4.340 0.000 0.000 0.271 130 R C -2.939 173.272 176.300 -0.148 0.000 0.996 130 R CA -1.827 54.201 56.100 -0.120 0.000 0.977 130 R CB 1.502 31.738 30.300 -0.106 0.000 1.168 130 R HN 0.507 nan 8.270 nan 0.000 0.482 131 P HA 0.054 nan 4.420 nan 0.000 0.274 131 P C -0.992 176.283 177.300 -0.042 0.000 1.260 131 P CA -0.198 62.895 63.100 -0.012 0.000 0.793 131 P CB 0.291 32.015 31.700 0.039 0.000 1.048 132 F N -0.349 119.614 119.950 0.022 0.000 2.427 132 F HA 0.328 4.855 4.527 0.000 0.000 0.352 132 F C 1.711 177.545 175.800 0.058 0.000 1.100 132 F CA 0.332 58.353 58.000 0.036 0.000 1.191 132 F CB 0.160 39.183 39.000 0.037 0.000 1.128 132 F HN 0.253 nan 8.300 nan 0.000 0.533 133 G N 3.080 112.010 108.800 0.216 0.000 3.574 133 G HA2 0.432 4.392 3.960 0.000 0.000 0.262 133 G HA3 0.432 4.392 3.960 0.000 0.000 0.262 133 G C -0.673 174.355 174.900 0.213 0.000 1.231 133 G CA 0.044 45.249 45.100 0.176 0.000 1.608 133 G HN 0.590 nan 8.290 nan 0.000 0.628 134 V N -3.902 116.158 119.914 0.243 0.000 3.188 134 V HA 0.878 4.999 4.120 0.000 0.000 0.305 134 V C -0.668 175.548 176.094 0.204 0.000 1.232 134 V CA -1.032 61.420 62.300 0.253 0.000 1.043 134 V CB 1.871 33.882 31.823 0.314 0.000 1.068 134 V HN 0.003 nan 8.190 nan 0.000 0.439 135 S N 1.866 117.684 115.700 0.196 0.000 2.526 135 S HA 0.874 5.344 4.470 0.000 0.000 0.293 135 S C -0.790 173.915 174.600 0.176 0.000 1.092 135 S CA -0.643 57.652 58.200 0.158 0.000 0.980 135 S CB 1.372 64.651 63.200 0.133 0.000 1.048 135 S HN 0.754 nan 8.310 nan 0.000 0.483 136 L N 2.843 124.161 121.223 0.159 0.000 2.333 136 L HA 0.642 4.982 4.340 0.000 0.000 0.269 136 L C -0.992 175.975 176.870 0.161 0.000 1.010 136 L CA -0.780 54.170 54.840 0.183 0.000 0.818 136 L CB 1.309 43.469 42.059 0.168 0.000 1.306 136 L HN 0.358 nan 8.230 nan 0.000 0.430 137 L N 3.914 125.237 121.223 0.166 0.000 2.345 137 L HA 0.535 4.875 4.340 0.000 0.000 0.274 137 L C -0.744 176.236 176.870 0.182 0.000 0.999 137 L CA -0.247 54.687 54.840 0.158 0.000 0.849 137 L CB 1.585 43.703 42.059 0.098 0.000 1.220 137 L HN 0.485 nan 8.230 nan 0.000 0.422 138 I N 2.785 123.477 120.570 0.203 0.000 2.412 138 I HA 0.666 4.836 4.170 0.000 0.000 0.296 138 I C 0.160 176.422 176.117 0.240 0.000 0.987 138 I CA -0.405 61.012 61.300 0.195 0.000 1.180 138 I CB 1.985 40.065 38.000 0.133 0.000 1.340 138 I HN 0.573 nan 8.210 nan 0.000 0.455 139 A N 4.287 127.244 122.820 0.227 0.000 2.374 139 A HA 0.949 5.270 4.320 0.000 0.000 0.305 139 A C -0.340 177.400 177.584 0.260 0.000 1.053 139 A CA -0.375 51.810 52.037 0.246 0.000 0.726 139 A CB 1.702 20.828 19.000 0.208 0.000 1.229 139 A HN 0.890 nan 8.150 nan 0.000 0.431 140 G N 0.409 109.381 108.800 0.287 0.000 2.619 140 G HA2 0.615 4.575 3.960 0.000 0.000 0.305 140 G HA3 0.615 4.575 3.960 0.000 0.000 0.305 140 G C -1.712 173.374 174.900 0.311 0.000 1.330 140 G CA -0.333 44.930 45.100 0.272 0.000 0.789 140 G HN 1.225 nan 8.290 nan 0.000 0.487 141 H N 0.069 119.179 119.070 0.067 0.000 3.038 141 H HA 0.581 5.137 4.556 0.000 0.000 0.362 141 H C -1.901 173.362 175.328 -0.109 0.000 1.167 141 H CA -0.236 55.735 56.048 -0.128 0.000 1.197 141 H CB 2.543 32.046 29.762 -0.431 0.000 1.840 141 H HN 0.774 nan 8.280 nan 0.000 0.540 142 D N 1.589 121.512 120.400 -0.795 0.000 2.661 142 D HA 0.109 4.749 4.640 0.000 0.000 0.228 142 D C 0.773 176.707 176.300 -0.609 0.000 1.210 142 D CA -0.790 52.936 54.000 -0.456 0.000 0.826 142 D CB 1.678 42.381 40.800 -0.163 0.000 1.542 142 D HN 0.536 nan 8.370 nan 0.000 0.447 143 E N 0.235 120.278 120.200 -0.261 0.000 2.086 143 E HA -0.235 4.115 4.350 0.000 0.000 0.200 143 E C 0.500 176.871 176.600 -0.382 0.000 1.012 143 E CA 1.474 57.707 56.400 -0.277 0.000 0.812 143 E CB -0.079 29.492 29.700 -0.215 0.000 0.743 143 E HN 0.573 nan 8.360 nan 0.000 0.453 144 F N -0.340 119.526 119.950 -0.140 0.000 2.765 144 F HA 0.195 4.722 4.527 0.000 0.000 0.302 144 F C 1.416 177.158 175.800 -0.097 0.000 1.111 144 F CA 0.068 58.012 58.000 -0.094 0.000 1.359 144 F CB 0.429 39.392 39.000 -0.063 0.000 1.097 144 F HN 0.009 nan 8.300 nan 0.000 0.577 145 N N -0.843 117.839 118.700 -0.030 0.000 2.145 145 N HA 0.208 4.948 4.740 0.000 0.000 0.219 145 N C 1.266 176.721 175.510 -0.092 0.000 1.266 145 N CA 0.867 53.902 53.050 -0.025 0.000 0.902 145 N CB 1.131 39.622 38.487 0.007 0.000 1.078 145 N HN 0.287 nan 8.380 nan 0.000 0.513 146 G N 1.595 110.224 108.800 -0.286 0.000 2.528 146 G HA2 -0.306 3.655 3.960 0.000 0.000 0.262 146 G HA3 -0.306 3.655 3.960 0.000 0.000 0.262 146 G C -0.380 174.341 174.900 -0.300 0.000 1.200 146 G CA -0.140 44.782 45.100 -0.297 0.000 0.951 146 G HN 0.146 nan 8.290 nan 0.000 0.566 147 F N -0.531 119.530 119.950 0.184 0.000 2.364 147 F HA 0.839 5.366 4.527 0.000 0.000 0.316 147 F C 0.575 176.457 175.800 0.137 0.000 1.133 147 F CA -0.350 57.769 58.000 0.198 0.000 1.051 147 F CB 1.501 40.618 39.000 0.195 0.000 1.342 147 F HN 0.594 nan 8.300 nan 0.000 0.507 148 L N 0.965 122.203 121.223 0.024 0.000 2.611 148 L HA 0.475 4.815 4.340 0.000 0.000 0.260 148 L C -2.152 174.681 176.870 -0.061 0.000 0.924 148 L CA -0.681 54.214 54.840 0.091 0.000 0.901 148 L CB 1.225 43.347 42.059 0.106 0.000 1.369 148 L HN 0.508 nan 8.230 nan 0.000 0.415 149 Y N 2.317 122.746 120.300 0.215 0.000 2.545 149 Y HA 0.673 5.223 4.550 0.000 0.000 0.348 149 Y C -0.469 175.588 175.900 0.262 0.000 1.002 149 Y CA -0.466 57.781 58.100 0.244 0.000 1.039 149 Y CB 2.232 40.778 38.460 0.144 0.000 1.271 149 Y HN 0.602 nan 8.280 nan 0.000 0.467 150 Q N 1.945 122.029 119.800 0.472 0.000 2.340 150 Q HA 0.708 5.049 4.340 0.000 0.000 0.268 150 Q C -2.092 173.979 176.000 0.118 0.000 1.031 150 Q CA -0.773 55.236 55.803 0.343 0.000 0.804 150 Q CB 2.007 31.089 28.738 0.574 0.000 1.286 150 Q HN 0.607 nan 8.270 nan 0.000 0.448 151 V N 3.609 123.577 119.914 0.091 0.000 2.495 151 V HA 0.375 4.495 4.120 0.000 0.000 0.298 151 V C -0.662 175.460 176.094 0.047 0.000 1.031 151 V CA -0.787 61.520 62.300 0.012 0.000 0.871 151 V CB 1.864 33.684 31.823 -0.005 0.000 0.988 151 V HN 0.787 nan 8.190 nan 0.000 0.432 152 D N 5.031 125.449 120.400 0.030 0.000 2.268 152 D HA 0.416 5.056 4.640 0.000 0.000 0.249 152 D C -1.796 174.562 176.300 0.097 0.000 1.008 152 D CA -1.957 52.106 54.000 0.105 0.000 0.939 152 D CB 2.093 42.995 40.800 0.170 0.000 1.170 152 D HN 0.178 nan 8.370 nan 0.000 0.468 153 P HA -0.133 nan 4.420 nan 0.000 0.223 153 P C 1.078 178.445 177.300 0.112 0.000 1.144 153 P CA 1.148 64.331 63.100 0.138 0.000 0.783 153 P CB 0.208 31.996 31.700 0.146 0.000 0.771 154 S N -2.064 113.695 115.700 0.098 0.000 2.428 154 S HA 0.111 4.581 4.470 0.000 0.000 0.230 154 S C 1.752 176.397 174.600 0.075 0.000 1.014 154 S CA 0.914 59.162 58.200 0.079 0.000 0.957 154 S CB -1.136 62.120 63.200 0.093 0.000 0.784 154 S HN 0.270 nan 8.310 nan 0.000 0.499 155 G N 0.107 108.953 108.800 0.077 0.000 2.168 155 G HA2 -0.169 3.791 3.960 0.000 0.000 0.197 155 G HA3 -0.169 3.791 3.960 0.000 0.000 0.197 155 G C 0.045 175.002 174.900 0.096 0.000 0.997 155 G CA -0.005 45.139 45.100 0.073 0.000 0.658 155 G HN 0.607 nan 8.290 nan 0.000 0.513 156 S N -0.148 115.584 115.700 0.054 0.000 2.616 156 S HA 0.807 5.277 4.470 0.000 0.000 0.277 156 S C -0.341 174.098 174.600 -0.269 0.000 1.234 156 S CA 0.152 58.324 58.200 -0.047 0.000 1.028 156 S CB 0.990 64.228 63.200 0.064 0.000 0.988 156 S HN 1.127 nan 8.310 nan 0.000 0.522 157 Y N -0.557 119.369 120.300 -0.623 0.000 2.581 157 Y HA 0.818 5.368 4.550 0.000 0.000 0.337 157 Y C -1.570 173.842 175.900 -0.813 0.000 1.108 157 Y CA -1.813 55.774 58.100 -0.855 0.000 1.033 157 Y CB 0.788 39.070 38.460 -0.297 0.000 1.318 157 Y HN 0.529 nan 8.280 nan 0.000 0.459 158 F N -0.254 119.856 119.950 0.267 0.000 2.654 158 F HA 0.780 5.307 4.527 0.000 0.000 0.308 158 F C -3.117 172.654 175.800 -0.049 0.000 1.108 158 F CA -2.819 55.190 58.000 0.016 0.000 0.957 158 F CB 1.550 40.415 39.000 -0.226 0.000 1.309 158 F HN 0.294 nan 8.300 nan 0.000 0.446 159 P HA 0.290 nan 4.420 nan 0.000 0.282 159 P C -1.673 175.333 177.300 -0.489 0.000 1.249 159 P CA -0.100 62.693 63.100 -0.513 0.000 0.806 159 P CB 1.277 32.672 31.700 -0.509 0.000 0.984 160 W N 1.435 122.605 121.300 -0.217 0.000 3.033 160 W HA 0.401 5.061 4.660 0.000 0.000 0.336 160 W C 1.290 177.650 176.519 -0.264 0.000 1.173 160 W CA -0.535 56.696 57.345 -0.191 0.000 1.185 160 W CB 2.210 31.598 29.460 -0.119 0.000 1.425 160 W HN 0.267 nan 8.180 nan 0.000 0.536 161 K N 1.613 121.944 120.400 -0.115 0.000 2.262 161 K HA 0.453 4.773 4.320 0.000 0.000 0.200 161 K C 0.298 176.595 176.600 -0.506 0.000 1.049 161 K CA 0.698 56.681 56.287 -0.507 0.000 0.979 161 K CB 0.449 32.156 32.500 -1.322 0.000 0.773 161 K HN 0.354 nan 8.250 nan 0.000 0.474 162 A N 0.142 122.783 122.820 -0.298 0.000 2.581 162 A HA 0.514 4.834 4.320 0.000 0.000 0.294 162 A C -0.952 176.463 177.584 -0.281 0.000 1.035 162 A CA -0.551 51.343 52.037 -0.240 0.000 0.684 162 A CB 1.571 20.387 19.000 -0.307 0.000 1.282 162 A HN -0.061 nan 8.150 nan 0.000 0.417 163 T N -1.076 113.265 114.554 -0.356 0.000 2.717 163 T HA 0.796 5.146 4.350 0.000 0.000 0.315 163 T C -1.498 172.969 174.700 -0.388 0.000 1.746 163 T CA 0.620 62.358 62.100 -0.603 0.000 1.001 163 T CB 0.974 68.981 68.868 -1.435 0.000 1.673 163 T HN 2.593 nan 8.240 nan 0.000 0.498 164 A N 1.386 123.986 122.820 -0.366 0.000 2.556 164 A HA 0.963 5.283 4.320 0.000 0.000 0.294 164 A C -1.149 176.322 177.584 -0.189 0.000 1.091 164 A CA -0.734 51.176 52.037 -0.212 0.000 0.704 164 A CB 1.133 20.052 19.000 -0.135 0.000 1.300 164 A HN 1.314 nan 8.150 nan 0.000 0.406 165 I N -2.206 118.291 120.570 -0.122 0.000 3.191 165 I HA 0.940 5.110 4.170 0.000 0.000 0.313 165 I C 0.387 176.460 176.117 -0.073 0.000 1.193 165 I CA -0.439 60.812 61.300 -0.081 0.000 0.968 165 I CB 1.902 39.876 38.000 -0.044 0.000 1.262 165 I HN 2.046 nan 8.210 nan 0.000 0.456 166 G N 1.930 110.699 108.800 -0.051 0.000 2.627 166 G HA2 -0.177 3.783 3.960 0.000 0.000 0.214 166 G HA3 -0.177 3.783 3.960 0.000 0.000 0.214 166 G C 0.098 174.971 174.900 -0.045 0.000 1.331 166 G CA 0.131 45.197 45.100 -0.057 0.000 0.891 166 G HN 1.058 nan 8.290 nan 0.000 0.539 167 K N -0.241 120.132 120.400 -0.046 0.000 2.125 167 K HA -0.216 4.104 4.320 0.000 0.000 0.232 167 K C 2.147 178.726 176.600 -0.035 0.000 0.868 167 K CA 2.333 58.598 56.287 -0.037 0.000 1.003 167 K CB -0.876 31.600 32.500 -0.040 0.000 0.615 167 K HN 1.214 nan 8.250 nan 0.000 0.685 168 G N 0.115 108.891 108.800 -0.039 0.000 3.471 168 G HA2 0.053 4.013 3.960 0.000 0.000 0.254 168 G HA3 0.053 4.013 3.960 0.000 0.000 0.254 168 G C 0.940 175.818 174.900 -0.037 0.000 1.199 168 G CA 0.433 45.511 45.100 -0.036 0.000 1.683 168 G HN 0.434 nan 8.290 nan 0.000 0.625 169 S N -0.457 115.218 115.700 -0.042 0.000 2.355 169 S HA -0.160 4.310 4.470 0.000 0.000 0.222 169 S C 2.310 176.880 174.600 -0.050 0.000 1.031 169 S CA 1.305 59.472 58.200 -0.056 0.000 0.993 169 S CB -0.417 62.744 63.200 -0.064 0.000 0.859 169 S HN 0.150 nan 8.310 nan 0.000 0.453 170 V N 3.161 123.054 119.914 -0.035 0.000 2.287 170 V HA -0.168 3.952 4.120 0.000 0.000 0.248 170 V C 3.192 179.278 176.094 -0.013 0.000 1.053 170 V CA 1.780 64.065 62.300 -0.024 0.000 1.027 170 V CB -1.875 29.939 31.823 -0.015 0.000 0.646 170 V HN 0.680 nan 8.190 nan 0.000 0.447 171 A N 0.383 123.196 122.820 -0.013 0.000 1.851 171 A HA -0.122 4.198 4.320 0.000 0.000 0.216 171 A C 2.465 180.069 177.584 0.034 0.000 1.195 171 A CA 2.499 54.534 52.037 -0.003 0.000 0.622 171 A CB -1.078 17.906 19.000 -0.026 0.000 0.831 171 A HN 0.628 nan 8.150 nan 0.000 0.444 172 A N -0.539 122.297 122.820 0.027 0.000 1.933 172 A HA -0.164 4.156 4.320 0.000 0.000 0.218 172 A C 2.122 179.735 177.584 0.049 0.000 1.175 172 A CA 1.795 53.876 52.037 0.074 0.000 0.628 172 A CB -0.448 18.567 19.000 0.026 0.000 0.814 172 A HN 0.516 nan 8.150 nan 0.000 0.444 173 K N -0.835 119.552 120.400 -0.021 0.000 2.097 173 K HA -0.117 4.204 4.320 0.000 0.000 0.206 173 K C 2.065 178.659 176.600 -0.009 0.000 1.049 173 K CA 1.784 58.030 56.287 -0.067 0.000 0.933 173 K CB -0.429 32.007 32.500 -0.106 0.000 0.717 173 K HN 0.530 nan 8.250 nan 0.000 0.442 174 T N 1.098 115.673 114.554 0.035 0.000 2.777 174 T HA -0.128 4.223 4.350 0.000 0.000 0.266 174 T C 1.436 176.217 174.700 0.135 0.000 1.040 174 T CA 0.894 63.034 62.100 0.067 0.000 1.141 174 T CB -0.305 68.599 68.868 0.061 0.000 0.868 174 T HN 0.146 nan 8.240 nan 0.000 0.444 175 F N 1.732 121.671 119.950 -0.018 0.000 2.269 175 F HA 0.096 4.623 4.527 0.000 0.000 0.301 175 F C 1.730 177.539 175.800 0.015 0.000 1.082 175 F CA 0.496 58.491 58.000 -0.008 0.000 1.360 175 F CB -0.622 38.363 39.000 -0.024 0.000 1.041 175 F HN 0.091 nan 8.300 nan 0.000 0.512 176 L N -0.403 120.756 121.223 -0.107 0.000 2.095 176 L HA -0.119 4.221 4.340 0.000 0.000 0.204 176 L C 2.264 179.109 176.870 -0.042 0.000 1.080 176 L CA 1.105 55.843 54.840 -0.170 0.000 0.759 176 L CB -0.696 41.296 42.059 -0.112 0.000 0.914 176 L HN 0.044 nan 8.230 nan 0.000 0.439 177 E N 0.419 120.621 120.200 0.003 0.000 2.209 177 E HA -0.242 4.108 4.350 0.000 0.000 0.196 177 E C 2.029 178.674 176.600 0.074 0.000 0.993 177 E CA 1.070 57.504 56.400 0.057 0.000 0.819 177 E CB 0.000 29.730 29.700 0.050 0.000 0.745 177 E HN 0.440 nan 8.360 nan 0.000 0.477 178 K N 0.112 120.534 120.400 0.037 0.000 2.116 178 K HA 0.021 4.341 4.320 0.000 0.000 0.203 178 K C 1.921 178.519 176.600 -0.003 0.000 1.052 178 K CA 0.572 56.884 56.287 0.042 0.000 0.952 178 K CB 0.263 32.821 32.500 0.097 0.000 0.729 178 K HN -0.036 nan 8.250 nan 0.000 0.446 179 R N -0.824 119.615 120.500 -0.102 0.000 2.290 179 R HA 0.041 4.381 4.340 0.000 0.000 0.197 179 R C 0.306 176.587 176.300 -0.032 0.000 0.913 179 R CA 0.027 56.053 56.100 -0.124 0.000 1.040 179 R CB -0.203 29.889 30.300 -0.347 0.000 0.992 179 R HN 0.136 nan 8.270 nan 0.000 0.500 180 W N 3.531 124.760 121.300 -0.118 0.000 2.313 180 W HA 0.174 4.834 4.660 0.000 0.000 0.328 180 W C -0.141 176.354 176.519 -0.040 0.000 1.197 180 W CA 0.007 57.309 57.345 -0.073 0.000 1.235 180 W CB 0.670 30.096 29.460 -0.056 0.000 1.158 180 W HN 0.132 nan 8.180 nan 0.000 0.578 181 N N 1.445 119.507 118.700 -1.063 0.000 2.591 181 N HA 0.189 4.929 4.740 0.000 0.000 0.263 181 N C -0.792 173.762 175.510 -1.594 0.000 1.308 181 N CA -0.743 51.747 53.050 -0.933 0.000 0.837 181 N CB 1.196 39.419 38.487 -0.439 0.000 1.548 181 N HN 0.319 nan 8.380 nan 0.000 0.493 182 D N -1.049 118.788 120.400 -0.937 0.000 2.400 182 D HA 0.034 4.674 4.640 0.000 0.000 0.243 182 D C -0.287 175.813 176.300 -0.333 0.000 1.184 182 D CA 0.284 53.935 54.000 -0.580 0.000 0.853 182 D CB -0.198 40.527 40.800 -0.126 0.000 0.944 182 D HN 0.758 nan 8.370 nan 0.000 0.501 183 E N -0.379 119.589 120.200 -0.388 0.000 2.759 183 E HA 0.186 4.536 4.350 0.000 0.000 0.220 183 E C 0.078 176.545 176.600 -0.222 0.000 0.974 183 E CA -0.374 55.889 56.400 -0.227 0.000 1.148 183 E CB 0.859 30.456 29.700 -0.173 0.000 1.059 183 E HN 0.259 nan 8.360 nan 0.000 0.493 184 L N 2.170 123.208 121.223 -0.309 0.000 2.453 184 L HA 0.087 4.427 4.340 0.000 0.000 0.272 184 L C 0.866 177.650 176.870 -0.143 0.000 1.182 184 L CA 0.363 55.065 54.840 -0.229 0.000 0.858 184 L CB 0.339 42.234 42.059 -0.274 0.000 1.120 184 L HN 0.126 nan 8.230 nan 0.000 0.474 185 E N 1.922 122.055 120.200 -0.111 0.000 2.314 185 E HA 0.038 4.388 4.350 0.000 0.000 0.262 185 E C 0.572 177.118 176.600 -0.091 0.000 1.093 185 E CA -0.577 55.768 56.400 -0.092 0.000 0.908 185 E CB 1.511 31.165 29.700 -0.077 0.000 1.091 185 E HN 0.469 nan 8.360 nan 0.000 0.425 186 L N 2.627 123.788 121.223 -0.103 0.000 2.012 186 L HA -0.169 4.171 4.340 0.000 0.000 0.210 186 L C 1.924 178.756 176.870 -0.064 0.000 1.073 186 L CA 1.881 56.658 54.840 -0.105 0.000 0.748 186 L CB -0.445 41.532 42.059 -0.135 0.000 0.891 186 L HN 0.529 nan 8.230 nan 0.000 0.431 187 E N 0.019 120.185 120.200 -0.056 0.000 2.160 187 E HA -0.215 4.135 4.350 0.000 0.000 0.195 187 E C 1.846 178.439 176.600 -0.012 0.000 0.991 187 E CA 1.305 57.684 56.400 -0.036 0.000 0.810 187 E CB -0.295 29.376 29.700 -0.047 0.000 0.742 187 E HN 0.615 nan 8.360 nan 0.000 0.466 188 D N 0.416 120.799 120.400 -0.029 0.000 2.078 188 D HA -0.122 4.518 4.640 0.000 0.000 0.193 188 D C 1.881 178.203 176.300 0.036 0.000 0.990 188 D CA 1.667 55.663 54.000 -0.008 0.000 0.827 188 D CB -0.502 40.265 40.800 -0.055 0.000 0.975 188 D HN 0.167 nan 8.370 nan 0.000 0.451 189 A N 0.871 123.694 122.820 0.005 0.000 1.908 189 A HA -0.184 4.136 4.320 0.000 0.000 0.218 189 A C 2.413 180.019 177.584 0.037 0.000 1.181 189 A CA 1.187 53.240 52.037 0.027 0.000 0.627 189 A CB -0.886 18.129 19.000 0.024 0.000 0.818 189 A HN 0.237 nan 8.150 nan 0.000 0.445 190 I N -1.554 119.035 120.570 0.031 0.000 2.208 190 I HA -0.301 3.869 4.170 0.000 0.000 0.245 190 I C 2.522 178.690 176.117 0.085 0.000 1.097 190 I CA 1.929 63.251 61.300 0.037 0.000 1.363 190 I CB -0.560 37.452 38.000 0.019 0.000 1.051 190 I HN 0.522 nan 8.210 nan 0.000 0.413 191 H N 1.418 120.489 119.070 0.003 0.000 2.256 191 H HA -0.135 4.421 4.556 0.000 0.000 0.299 191 H C 2.187 177.543 175.328 0.047 0.000 1.071 191 H CA 2.043 58.106 56.048 0.025 0.000 1.280 191 H CB -0.275 29.493 29.762 0.011 0.000 1.370 191 H HN 0.152 nan 8.280 nan 0.000 0.490 192 I N 0.315 120.919 120.570 0.056 0.000 2.185 192 I HA -0.370 3.800 4.170 0.000 0.000 0.246 192 I C 2.701 178.809 176.117 -0.016 0.000 1.088 192 I CA 1.203 62.482 61.300 -0.036 0.000 1.347 192 I CB -0.606 37.362 38.000 -0.052 0.000 1.041 192 I HN 0.444 nan 8.210 nan 0.000 0.415 193 A N 1.111 123.941 122.820 0.016 0.000 1.865 193 A HA -0.189 4.131 4.320 0.000 0.000 0.217 193 A C 2.297 179.930 177.584 0.082 0.000 1.191 193 A CA 1.570 53.630 52.037 0.037 0.000 0.623 193 A CB -0.955 18.062 19.000 0.030 0.000 0.826 193 A HN 0.399 nan 8.150 nan 0.000 0.444 194 L N -0.618 120.651 121.223 0.077 0.000 2.079 194 L HA -0.205 4.136 4.340 0.000 0.000 0.210 194 L C 2.595 179.590 176.870 0.208 0.000 1.081 194 L CA 0.998 55.940 54.840 0.170 0.000 0.752 194 L CB -0.603 41.518 42.059 0.102 0.000 0.896 194 L HN 0.402 nan 8.230 nan 0.000 0.433 195 L N -0.925 120.342 121.223 0.073 0.000 1.988 195 L HA -0.175 4.166 4.340 0.000 0.000 0.207 195 L C 2.625 179.619 176.870 0.207 0.000 1.071 195 L CA 1.630 56.533 54.840 0.105 0.000 0.744 195 L CB -1.067 41.102 42.059 0.183 0.000 0.893 195 L HN 0.201 nan 8.230 nan 0.000 0.433 196 T N 0.434 115.200 114.554 0.354 0.000 2.778 196 T HA -0.215 4.135 4.350 0.000 0.000 0.269 196 T C 1.802 176.590 174.700 0.146 0.000 1.050 196 T CA 1.334 63.661 62.100 0.379 0.000 1.137 196 T CB -0.231 68.765 68.868 0.213 0.000 0.860 196 T HN 0.061 nan 8.240 nan 0.000 0.468 197 L N 1.028 122.327 121.223 0.127 0.000 2.095 197 L HA 0.163 4.503 4.340 0.000 0.000 0.204 197 L C 2.406 179.228 176.870 -0.079 0.000 1.080 197 L CA 1.644 56.559 54.840 0.125 0.000 0.759 197 L CB -0.555 41.694 42.059 0.317 0.000 0.914 197 L HN 0.077 nan 8.230 nan 0.000 0.439 198 K N -0.573 119.593 120.400 -0.389 0.000 2.089 198 K HA -0.257 4.063 4.320 0.000 0.000 0.210 198 K C 1.842 178.141 176.600 -0.502 0.000 1.048 198 K CA 1.781 57.478 56.287 -0.983 0.000 0.926 198 K CB 0.005 32.008 32.500 -0.829 0.000 0.714 198 K HN 0.284 nan 8.250 nan 0.000 0.448 199 E N 0.853 120.871 120.200 -0.304 0.000 2.070 199 E HA -0.099 4.251 4.350 0.000 0.000 0.197 199 E C 1.083 177.582 176.600 -0.169 0.000 1.004 199 E CA 0.812 57.074 56.400 -0.231 0.000 0.805 199 E CB -0.403 29.171 29.700 -0.210 0.000 0.744 199 E HN 0.231 nan 8.360 nan 0.000 0.451 203 E N 2.679 122.858 120.200 -0.034 0.000 2.004 203 E HA 0.159 4.510 4.350 0.000 0.000 0.192 203 E C 1.683 178.273 176.600 -0.017 0.000 0.987 203 E CA 1.640 58.020 56.400 -0.032 0.000 0.822 203 E CB -0.140 29.549 29.700 -0.019 0.000 0.779 203 E HN 0.838 nan 8.360 nan 0.000 0.458 204 G N 0.664 109.470 108.800 0.009 0.000 3.224 204 G HA2 0.012 3.972 3.960 0.000 0.000 0.161 204 G HA3 0.012 3.972 3.960 0.000 0.000 0.161 204 G C -0.093 174.840 174.900 0.054 0.000 1.872 204 G CA -0.424 44.689 45.100 0.022 0.000 1.012 204 G HN 0.015 nan 8.290 nan 0.000 0.504 205 E N -0.094 120.145 120.200 0.065 0.000 2.413 205 E HA 0.186 4.536 4.350 0.000 0.000 0.263 205 E C -1.487 175.222 176.600 0.183 0.000 1.015 205 E CA 0.106 56.562 56.400 0.094 0.000 0.916 205 E CB 1.264 30.997 29.700 0.055 0.000 0.947 205 E HN 0.163 nan 8.360 nan 0.000 0.440 206 F N 4.409 124.351 119.950 -0.013 0.000 2.810 206 F HA 0.217 4.744 4.527 0.000 0.000 0.373 206 F C -0.778 175.016 175.800 -0.010 0.000 1.174 206 F CA -0.615 57.377 58.000 -0.014 0.000 1.141 206 F CB 0.308 39.297 39.000 -0.019 0.000 1.420 206 F HN 0.453 nan 8.300 nan 0.000 0.518 207 N N 0.892 119.447 118.700 -0.241 0.000 3.243 207 N HA 0.414 5.154 4.740 0.000 0.000 0.280 207 N C 0.615 175.981 175.510 -0.240 0.000 1.545 207 N CA -0.566 52.352 53.050 -0.221 0.000 0.854 207 N CB 0.432 38.872 38.487 -0.078 0.000 1.612 207 N HN 0.207 nan 8.380 nan 0.000 0.577 208 G N -1.527 107.177 108.800 -0.160 0.000 2.586 208 G HA2 -0.115 3.845 3.960 0.000 0.000 0.215 208 G HA3 -0.115 3.845 3.960 0.000 0.000 0.215 208 G C -0.193 174.654 174.900 -0.088 0.000 1.128 208 G CA 0.599 45.623 45.100 -0.127 0.000 0.774 208 G HN 0.660 nan 8.290 nan 0.000 0.543 209 D N 1.126 121.482 120.400 -0.073 0.000 2.491 209 D HA 0.138 4.778 4.640 0.000 0.000 0.228 209 D C 0.734 177.011 176.300 -0.038 0.000 1.183 209 D CA -0.505 53.470 54.000 -0.042 0.000 0.827 209 D CB 0.689 41.473 40.800 -0.025 0.000 0.989 209 D HN 0.005 nan 8.370 nan 0.000 0.494 210 I N 1.726 122.222 120.570 -0.123 0.000 2.933 210 I HA -0.310 3.860 4.170 0.000 0.000 0.225 210 I C 0.780 176.845 176.117 -0.086 0.000 0.925 210 I CA 1.294 62.511 61.300 -0.138 0.000 2.504 210 I CB -0.283 37.536 38.000 -0.301 0.000 0.768 210 I HN 0.253 nan 8.210 nan 0.000 0.370 211 E N 5.783 125.952 120.200 -0.053 0.000 2.244 211 E HA 0.688 5.038 4.350 0.000 0.000 0.260 211 E C -1.490 175.097 176.600 -0.022 0.000 0.884 211 E CA -0.673 55.713 56.400 -0.023 0.000 0.777 211 E CB 1.638 31.344 29.700 0.010 0.000 1.197 211 E HN 0.525 nan 8.360 nan 0.000 0.416 212 L N 3.459 124.663 121.223 -0.033 0.000 2.445 212 L HA 0.926 5.266 4.340 0.000 0.000 0.262 212 L C -1.742 175.087 176.870 -0.069 0.000 0.974 212 L CA -0.418 54.399 54.840 -0.039 0.000 0.822 212 L CB 1.796 43.826 42.059 -0.049 0.000 1.339 212 L HN 0.689 nan 8.230 nan 0.000 0.409 213 A N 4.495 127.257 122.820 -0.098 0.000 2.485 213 A HA 0.908 5.229 4.320 0.000 0.000 0.292 213 A C -1.109 176.331 177.584 -0.240 0.000 1.147 213 A CA -0.631 51.261 52.037 -0.241 0.000 0.750 213 A CB 1.741 20.517 19.000 -0.373 0.000 1.331 213 A HN 0.857 nan 8.150 nan 0.000 0.419 214 I N -2.542 117.816 120.570 -0.354 0.000 3.264 214 I HA 0.729 4.899 4.170 0.000 0.000 0.315 214 I C -1.502 174.484 176.117 -0.219 0.000 1.154 214 I CA -1.082 60.087 61.300 -0.219 0.000 0.962 214 I CB 2.173 40.078 38.000 -0.157 0.000 1.265 214 I HN 0.308 nan 8.210 nan 0.000 0.463 215 I N 2.519 123.058 120.570 -0.052 0.000 2.583 215 I HA 0.476 4.646 4.170 0.000 0.000 0.276 215 I C 0.344 176.540 176.117 0.133 0.000 1.089 215 I CA 0.007 61.375 61.300 0.113 0.000 1.103 215 I CB 0.201 38.367 38.000 0.277 0.000 1.209 215 I HN 1.017 nan 8.210 nan 0.000 0.484 216 G N 4.839 113.688 108.800 0.082 0.000 3.306 216 G HA2 0.283 4.243 3.960 0.000 0.000 0.202 216 G HA3 0.283 4.243 3.960 0.000 0.000 0.202 216 G C -0.323 174.657 174.900 0.134 0.000 1.673 216 G CA -0.067 45.067 45.100 0.057 0.000 0.776 216 G HN 0.337 nan 8.290 nan 0.000 0.740 217 D N 0.801 121.231 120.400 0.049 0.000 2.313 217 D HA 0.472 5.112 4.640 0.000 0.000 0.247 217 D C 0.975 177.283 176.300 0.013 0.000 1.094 217 D CA 1.105 55.121 54.000 0.027 0.000 0.925 217 D CB 0.919 41.727 40.800 0.014 0.000 1.188 217 D HN 0.809 nan 8.370 nan 0.000 0.430 218 G N 1.665 110.491 108.800 0.044 0.000 3.016 218 G HA2 -0.159 3.801 3.960 0.000 0.000 0.518 218 G HA3 -0.159 3.801 3.960 0.000 0.000 0.518 218 G C -2.563 172.365 174.900 0.046 0.000 1.586 218 G CA -0.942 44.184 45.100 0.044 0.000 1.051 218 G HN 0.428 nan 8.290 nan 0.000 0.572 219 P HA 0.272 nan 4.420 nan 0.000 0.279 219 P C 0.456 177.805 177.300 0.083 0.000 1.239 219 P CA -0.339 62.798 63.100 0.063 0.000 0.789 219 P CB 1.166 32.911 31.700 0.075 0.000 0.933 220 R N 1.329 121.887 120.500 0.098 0.000 2.246 220 R HA 0.136 4.476 4.340 0.000 0.000 0.199 220 R C 0.794 177.181 176.300 0.144 0.000 0.984 220 R CA 0.128 56.287 56.100 0.098 0.000 1.015 220 R CB -0.148 30.200 30.300 0.081 0.000 0.930 220 R HN 0.456 nan 8.270 nan 0.000 0.475 221 F N 1.862 121.829 119.950 0.028 0.000 2.427 221 F HA 0.242 4.769 4.527 0.000 0.000 0.352 221 F C 0.024 175.837 175.800 0.021 0.000 1.100 221 F CA -0.135 57.884 58.000 0.031 0.000 1.191 221 F CB 0.545 39.554 39.000 0.015 0.000 1.128 221 F HN -0.266 nan 8.300 nan 0.000 0.533 222 R N 6.172 126.308 120.500 -0.608 0.000 2.515 222 R HA 0.211 4.551 4.340 0.000 0.000 0.278 222 R C -1.578 174.406 176.300 -0.526 0.000 1.107 222 R CA -0.887 54.991 56.100 -0.370 0.000 0.945 222 R CB 1.377 31.598 30.300 -0.132 0.000 1.219 222 R HN 0.769 nan 8.270 nan 0.000 0.434 223 K N 5.074 125.287 120.400 -0.312 0.000 2.249 223 K HA 0.306 4.626 4.320 0.000 0.000 0.280 223 K C -0.267 176.274 176.600 -0.098 0.000 1.033 223 K CA -0.426 55.752 56.287 -0.182 0.000 0.946 223 K CB 0.741 33.257 32.500 0.027 0.000 1.005 223 K HN 0.487 nan 8.250 nan 0.000 0.469 224 L N 3.067 124.234 121.223 -0.093 0.000 2.436 224 L HA 0.175 4.515 4.340 0.000 0.000 0.265 224 L C 0.984 177.830 176.870 -0.039 0.000 1.168 224 L CA -0.489 54.312 54.840 -0.064 0.000 0.815 224 L CB 1.061 43.080 42.059 -0.067 0.000 1.109 224 L HN 0.821 nan 8.230 nan 0.000 0.462 225 T N -2.169 112.367 114.554 -0.031 0.000 2.874 225 T HA 0.082 4.432 4.350 0.000 0.000 0.281 225 T C 1.139 175.820 174.700 -0.031 0.000 0.994 225 T CA -0.251 61.837 62.100 -0.021 0.000 1.015 225 T CB 1.677 70.537 68.868 -0.014 0.000 1.028 225 T HN 0.603 nan 8.240 nan 0.000 0.523 226 S N 0.226 115.909 115.700 -0.027 0.000 2.365 226 S HA -0.235 4.235 4.470 0.000 0.000 0.225 226 S C 2.067 176.644 174.600 -0.039 0.000 1.039 226 S CA 1.997 60.174 58.200 -0.038 0.000 1.033 226 S CB -0.802 62.381 63.200 -0.028 0.000 0.887 226 S HN 0.848 nan 8.310 nan 0.000 0.447 227 Q N 1.072 120.856 119.800 -0.027 0.000 2.135 227 Q HA -0.096 4.244 4.340 0.000 0.000 0.204 227 Q C 1.876 177.860 176.000 -0.026 0.000 0.981 227 Q CA 2.122 57.911 55.803 -0.023 0.000 0.856 227 Q CB -0.498 28.231 28.738 -0.015 0.000 0.902 227 Q HN 0.717 nan 8.270 nan 0.000 0.425 228 E N -0.483 119.700 120.200 -0.028 0.000 2.150 228 E HA -0.135 4.215 4.350 0.000 0.000 0.193 228 E C 1.975 178.554 176.600 -0.035 0.000 0.985 228 E CA 1.118 57.501 56.400 -0.029 0.000 0.814 228 E CB -0.106 29.575 29.700 -0.032 0.000 0.752 228 E HN 0.457 nan 8.360 nan 0.000 0.466 229 I N 1.595 122.135 120.570 -0.050 0.000 2.163 229 I HA -0.256 3.914 4.170 0.000 0.000 0.240 229 I C 2.003 178.080 176.117 -0.066 0.000 1.081 229 I CA 0.734 61.991 61.300 -0.071 0.000 1.353 229 I CB -0.338 37.597 38.000 -0.109 0.000 1.054 229 I HN 0.092 nan 8.210 nan 0.000 0.407 230 N N 1.099 119.763 118.700 -0.060 0.000 2.104 230 N HA -0.198 4.542 4.740 0.000 0.000 0.190 230 N C 1.380 176.879 175.510 -0.017 0.000 1.024 230 N CA 1.535 54.559 53.050 -0.043 0.000 0.853 230 N CB -0.576 37.890 38.487 -0.034 0.000 1.008 230 N HN 0.356 nan 8.380 nan 0.000 0.424 231 D N 1.044 121.435 120.400 -0.014 0.000 2.106 231 D HA -0.140 4.500 4.640 0.000 0.000 0.191 231 D C 2.021 178.327 176.300 0.010 0.000 0.997 231 D CA 0.993 54.991 54.000 -0.003 0.000 0.834 231 D CB -0.276 40.520 40.800 -0.007 0.000 0.956 231 D HN 0.310 nan 8.370 nan 0.000 0.448 232 R N 0.143 120.649 120.500 0.011 0.000 2.120 232 R HA -0.001 4.339 4.340 0.000 0.000 0.234 232 R C 2.541 178.884 176.300 0.073 0.000 1.123 232 R CA 0.353 56.479 56.100 0.043 0.000 0.975 232 R CB -0.343 29.982 30.300 0.042 0.000 0.866 232 R HN 0.258 nan 8.270 nan 0.000 0.446 233 L N 0.680 121.927 121.223 0.041 0.000 2.265 233 L HA -0.166 4.174 4.340 0.000 0.000 0.215 233 L C 1.818 178.735 176.870 0.079 0.000 1.117 233 L CA 1.269 56.147 54.840 0.063 0.000 0.782 233 L CB -0.258 41.812 42.059 0.019 0.000 0.914 233 L HN 0.251 nan 8.230 nan 0.000 0.441 234 E N 0.021 120.255 120.200 0.057 0.000 2.216 234 E HA -0.082 4.269 4.350 0.000 0.000 0.192 234 E C 1.850 178.490 176.600 0.066 0.000 0.988 234 E CA 0.832 57.263 56.400 0.052 0.000 0.834 234 E CB -0.005 29.713 29.700 0.031 0.000 0.772 234 E HN 0.436 nan 8.360 nan 0.000 0.479 235 A N 1.221 124.091 122.820 0.084 0.000 2.337 235 A HA 0.081 4.401 4.320 0.000 0.000 0.227 235 A C 0.819 178.536 177.584 0.222 0.000 1.259 235 A CA -0.218 51.876 52.037 0.095 0.000 0.870 235 A CB -0.045 18.981 19.000 0.044 0.000 0.927 235 A HN 0.102 nan 8.150 nan 0.000 0.497 236 L N 0.000 121.349 121.223 0.210 0.000 2.949 236 L HA 0.000 4.340 4.340 0.000 0.000 0.249 236 L CA 0.000 54.968 54.840 0.213 0.000 0.813 236 L CB 0.000 42.130 42.059 0.118 0.000 0.961 236 L HN 0.000 nan 8.230 nan 0.000 0.502